Ab iw?ioUIIF calculations using a minimal basis set of orbitals for the radicals H.-,S, H9S', NHzi, =+, cn3and NH7 predict the h)Terfine coupling constants to all nuclei with a consiCknt rr&urac-lf SCP ato6ic orbital: are used. Recently [l] it has been suggested that there is generally poor agreemen
Ab initio ROHF CI calculations of hyperfine coupling constants of small π radicals
✍ Scribed by Tatsuya Nakano; Kenji Morihahsi; Osamu Kikuchi
- Publisher
- Elsevier Science
- Year
- 1991
- Tongue
- English
- Weight
- 340 KB
- Volume
- 186
- Category
- Article
- ISSN
- 0009-2614
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Isotropic hypefine coupling constants for the radicals BH2, CH? , NH2, OH:, BHr , CH,, NH:, H\*CN, HzCO+ and CH&H are calculated using density-functional theory with a gradient-corrected local-spin-density approximation and a Slater-type-orbital basis set. The agreement between the calculated and ob